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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for C5H12S (Butane, 1-(methylthio)-)
1A' CS
1910171554
InChI=1S/C5H12S/c1-3-4-5-6-2/h3-5H2,1-2H3 INChIKey=WCXXISMIJBRDQK-UHFFFAOYSA-N
BLYP/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.9419 |
-2.0583 |
0.0000 |
|
3.5814 |
0.2547 |
0.0000 |
| C2 |
-2.2358 |
-0.6904 |
0.0000 |
|
2.2729 |
-0.5561 |
0.0000 |
| C3 |
2.3560 |
2.1249 |
0.0000 |
|
-3.1129 |
-0.6128 |
0.0000 |
| S4 |
1.8418 |
0.3571 |
0.0000 |
|
-1.7637 |
0.6397 |
0.0000 |
| C5 |
0.0000 |
0.5637 |
0.0000 |
|
-0.2896 |
-0.4836 |
0.0000 |
| C6 |
-0.6968 |
-0.8051 |
0.0000 |
|
1.0114 |
0.3329 |
0.0000 |
| H7 |
3.4502 |
2.1339 |
0.0000 |
|
-4.0563 |
-0.0585 |
0.0000 |
| H8 |
-4.0330 |
-1.9430 |
0.0000 |
|
4.4583 |
-0.4046 |
0.0000 |
| H9 |
-2.6686 |
-2.6467 |
0.8859 |
|
3.6492 |
0.8999 |
0.8859 |
| H10 |
-2.6686 |
-2.6467 |
-0.8859 |
|
3.6492 |
0.8999 |
-0.8859 |
| H11 |
-2.5566 |
-0.1131 |
0.8800 |
|
2.2516 |
-1.2162 |
0.8800 |
| H12 |
-2.5566 |
-0.1131 |
-0.8800 |
|
2.2516 |
-1.2162 |
-0.8800 |
| H13 |
1.9947 |
2.6397 |
0.8971 |
|
-3.0674 |
-1.2402 |
0.8971 |
| H14 |
1.9947 |
2.6397 |
-0.8971 |
|
-3.0674 |
-1.2402 |
-0.8971 |
| H15 |
-0.3733 |
-1.3782 |
-0.8811 |
|
1.0283 |
0.9907 |
-0.8811 |
| H16 |
-0.3733 |
-1.3782 |
0.8811 |
|
1.0283 |
0.9907 |
0.8811 |
| H17 |
-0.2840 |
1.1417 |
-0.8893 |
|
-0.3428 |
-1.1254 |
-0.8893 |
| H18 |
-0.2840 |
1.1417 |
0.8893 |
|
-0.3428 |
-1.1254 |
0.8893 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
S4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.5394 |
6.7503 |
5.3590 |
3.9408 |
2.5712 |
7.6441 |
1.0971 |
1.0981 |
1.0981 |
2.1695 |
2.1695 |
6.8736 |
6.8736 |
2.7994 |
2.7994 |
4.2538 |
4.2538 |
| C2 |
1.5394 |
| 5.3861 |
4.2100 |
2.5635 |
1.5433 |
6.3487 |
2.1906 |
2.1907 |
2.1907 |
1.1003 |
1.1003 |
5.4581 |
5.4581 |
2.1721 |
2.1721 |
2.8208 |
2.8208 |
| C3 |
6.7503 |
5.3861 |
| 1.8410 |
2.8263 |
4.2314 |
1.0942 |
7.5741 |
6.9856 |
6.9856 |
5.4696 |
5.4696 |
1.0956 |
1.0956 |
4.5274 |
4.5274 |
2.9542 |
2.9542 |
| S4 |
5.3590 |
4.2100 |
1.8410 |
| 1.8534 |
2.7920 |
2.3966 |
6.3090 |
5.4910 |
5.4910 |
4.5102 |
4.5102 |
2.4573 |
2.4573 |
2.9487 |
2.9487 |
2.4343 |
2.4343 |
| C5 |
3.9408 |
2.5635 |
2.8263 |
1.8534 |
|
1.5360 |
3.7906 |
4.7485 |
4.2676 |
4.2676 |
2.7873 |
2.7873 |
3.0155 |
3.0155 |
2.1649 |
2.1649 |
1.0980 |
1.0980 |
| C6 |
2.5712 |
1.5433 |
4.2314 |
2.7920 |
1.5360 |
| 5.0828 |
3.5249 |
2.8397 |
2.8397 |
2.1708 |
2.1708 |
4.4627 |
4.4627 |
1.0997 |
1.0997 |
2.1798 |
2.1798 |
| H7 |
7.6441 |
6.3487 |
1.0942 |
2.3966 |
3.7906 |
5.0828 |
| 8.5216 |
7.8152 |
7.8152 |
6.4734 |
6.4734 |
1.7830 |
1.7830 |
5.2659 |
5.2659 |
3.9648 |
3.9648 |
| H8 |
1.0971 |
2.1906 |
7.5741 |
6.3090 |
4.7485 |
3.5249 |
8.5216 |
| 1.7724 |
1.7724 |
2.5105 |
2.5105 |
7.6249 |
7.6249 |
3.8064 |
3.8064 |
4.9356 |
4.9356 |
| H9 |
1.0981 |
2.1907 |
6.9856 |
5.4910 |
4.2676 |
2.8397 |
7.8152 |
1.7724 |
| 1.7719 |
2.5360 |
3.0903 |
7.0493 |
7.2712 |
3.1622 |
2.6225 |
4.8155 |
4.4763 |
| H10 |
1.0981 |
2.1907 |
6.9856 |
5.4910 |
4.2676 |
2.8397 |
7.8152 |
1.7724 |
1.7719 |
| 3.0903 |
2.5360 |
7.2712 |
7.0493 |
2.6225 |
3.1622 |
4.4763 |
4.8155 |
| H11 |
2.1695 |
1.1003 |
5.4696 |
4.5102 |
2.7873 |
2.1708 |
6.4734 |
2.5105 |
2.5360 |
3.0903 |
| 1.7601 |
5.3191 |
5.6081 |
3.0771 |
2.5233 |
3.1416 |
2.5960 |
| H12 |
2.1695 |
1.1003 |
5.4696 |
4.5102 |
2.7873 |
2.1708 |
6.4734 |
2.5105 |
3.0903 |
2.5360 |
1.7601 |
| 5.6081 |
5.3191 |
2.5233 |
3.0771 |
2.5960 |
3.1416 |
| H13 |
6.8736 |
5.4581 |
1.0956 |
2.4573 |
3.0155 |
4.4627 |
1.7830 |
7.6249 |
7.0493 |
7.2712 |
5.3191 |
5.6081 |
| 1.7941 |
4.9913 |
4.6638 |
3.2600 |
2.7270 |
| H14 |
6.8736 |
5.4581 |
1.0956 |
2.4573 |
3.0155 |
4.4627 |
1.7830 |
7.6249 |
7.2712 |
7.0493 |
5.6081 |
5.3191 |
1.7941 |
| 4.6638 |
4.9913 |
2.7270 |
3.2600 |
| H15 |
2.7994 |
2.1721 |
4.5274 |
2.9487 |
2.1649 |
1.0997 |
5.2659 |
3.8064 |
3.1622 |
2.6225 |
3.0771 |
2.5233 |
4.9913 |
4.6638 |
| 1.7622 |
2.5215 |
3.0809 |
| H16 |
2.7994 |
2.1721 |
4.5274 |
2.9487 |
2.1649 |
1.0997 |
5.2659 |
3.8064 |
2.6225 |
3.1622 |
2.5233 |
3.0771 |
4.6638 |
4.9913 |
1.7622 |
| 3.0809 |
2.5215 |
| H17 |
4.2538 |
2.8208 |
2.9542 |
2.4343 |
1.0980 |
2.1798 |
3.9648 |
4.9356 |
4.8155 |
4.4763 |
3.1416 |
2.5960 |
3.2600 |
2.7270 |
2.5215 |
3.0809 |
| 1.7786 |
| H18 |
4.2538 |
2.8208 |
2.9542 |
2.4343 |
1.0980 |
2.1798 |
3.9648 |
4.9356 |
4.4763 |
4.8155 |
2.5960 |
3.1416 |
2.7270 |
3.2600 |
3.0809 |
2.5215 |
1.7786 |
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Maximum atom distance is 8.5216Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C6 |
113.041 |
|
C2 |
C6 |
C5 |
112.714 |
|
C3 |
S4 |
C5 |
99.817 |
|
S4 |
C5 |
C6 |
110.577 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H11 |
109.418 |
|
C1 |
C2 |
H12 |
109.418 |
|
C2 |
C1 |
H8 |
111.273 |
|
C2 |
C1 |
H9 |
111.219 |
|
C2 |
C1 |
H10 |
111.219 |
|
C2 |
C6 |
H15 |
109.394 |
|
C2 |
C6 |
H16 |
109.394 |
|
S4 |
C3 |
H7 |
106.688 |
|
S4 |
C3 |
H13 |
111.046 |
|
S4 |
C3 |
H14 |
111.046 |
|
S4 |
C5 |
H17 |
108.406 |
|
S4 |
C5 |
H18 |
108.406 |
|
C5 |
C6 |
H15 |
109.327 |
|
C5 |
C6 |
H16 |
109.327 |
|
C6 |
C2 |
H11 |
109.255 |
|
C6 |
C2 |
H12 |
109.255 |
|
C6 |
C5 |
H17 |
110.594 |
|
C6 |
C5 |
H18 |
110.594 |
|
H7 |
C3 |
H13 |
109.021 |
|
H7 |
C3 |
H14 |
109.021 |
|
H8 |
C1 |
H9 |
107.688 |
|
H8 |
C1 |
H10 |
107.688 |
|
H9 |
C1 |
H10 |
107.571 |
|
H11 |
C2 |
H12 |
106.226 |
|
H13 |
C3 |
H14 |
109.928 |
|
H15 |
C6 |
H16 |
106.493 |
|
H17 |
C5 |
H18 |
108.180 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.